REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c5q_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDLQKLQRFS TCDISDGLLN VYNIPTGGYF PNLTAISPPQ NSSIVGTAYT DATA SEQUENCE VLFAPIDDPR PAVNYIDSVP PNSILVLALE PHLQSQFHPF IKITQAMYGG DATA SEQUENCE LMSTRAQYLK SNGTVVFGRI RDVDEHRTLN HPVFAYGVGS CAPKAVVKAV DATA SEQUENCE GTNVQLKILT SDGVTQTIXP GDYIAGDNNG IVRIPVQETD ISKLVTYIEK DATA SEQUENCE SIEVDLLVSE DIKNGIPAKQ AQNDRRSVLK KYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.558 174.600 -0.070 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 D N 0.266 120.629 120.400 -0.062 0.000 2.144 3 D HA -0.031 4.609 4.640 0.000 0.000 0.199 3 D C 1.821 177.973 176.300 -0.248 0.000 0.984 3 D CA 0.998 54.931 54.000 -0.112 0.000 0.834 3 D CB -0.273 40.500 40.800 -0.044 0.000 0.955 3 D HN 0.343 nan 8.370 nan 0.000 0.465 4 L N 1.081 122.143 121.223 -0.268 0.000 2.042 4 L HA -0.202 4.138 4.340 0.000 0.000 0.210 4 L C 2.263 178.989 176.870 -0.240 0.000 1.076 4 L CA 1.694 56.342 54.840 -0.319 0.000 0.749 4 L CB -0.452 41.490 42.059 -0.195 0.000 0.893 4 L HN -0.011 nan 8.230 nan 0.000 0.432 5 Q N -1.043 118.651 119.800 -0.177 0.000 2.124 5 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 5 Q C 2.161 178.020 176.000 -0.234 0.000 0.977 5 Q CA 1.673 57.378 55.803 -0.163 0.000 0.850 5 Q CB -0.075 28.598 28.738 -0.109 0.000 0.901 5 Q HN 0.502 nan 8.270 nan 0.000 0.429 6 K N 0.399 120.636 120.400 -0.271 0.000 2.062 6 K HA -0.072 4.248 4.320 0.000 0.000 0.205 6 K C 2.042 178.162 176.600 -0.801 0.000 1.051 6 K CA 0.861 56.899 56.287 -0.416 0.000 0.941 6 K CB -0.075 32.262 32.500 -0.272 0.000 0.719 6 K HN 0.153 nan 8.250 nan 0.000 0.440 7 L N 1.160 122.019 121.223 -0.606 0.000 2.127 7 L HA -0.221 4.119 4.340 0.000 0.000 0.211 7 L C 2.644 179.251 176.870 -0.439 0.000 1.089 7 L CA 1.006 55.502 54.840 -0.573 0.000 0.757 7 L CB -0.356 41.514 42.059 -0.314 0.000 0.899 7 L HN 0.211 nan 8.230 nan 0.000 0.434 8 Q N 0.330 119.929 119.800 -0.336 0.000 2.291 8 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 8 Q C 1.824 177.716 176.000 -0.180 0.000 0.976 8 Q CA 1.333 57.016 55.803 -0.200 0.000 0.875 8 Q CB 0.075 28.721 28.738 -0.154 0.000 0.927 8 Q HN 0.235 nan 8.270 nan 0.000 0.450 9 R N -0.593 119.720 120.500 -0.311 0.000 2.317 9 R HA 0.186 4.526 4.340 0.000 0.000 0.208 9 R C -0.271 176.051 176.300 0.037 0.000 0.914 9 R CA 0.060 56.062 56.100 -0.164 0.000 1.060 9 R CB -0.113 30.079 30.300 -0.180 0.000 1.015 9 R HN 0.235 nan 8.270 nan 0.000 0.498 10 F N 1.128 121.066 119.950 -0.020 0.000 2.397 10 F HA 0.225 4.752 4.527 0.000 0.000 0.331 10 F C 1.325 177.124 175.800 -0.002 0.000 1.090 10 F CA -1.226 56.767 58.000 -0.011 0.000 1.065 10 F CB 1.192 40.187 39.000 -0.008 0.000 1.184 10 F HN -0.121 nan 8.300 nan 0.000 0.499 11 S N -0.502 115.318 115.700 0.199 0.000 2.614 11 S HA 0.059 4.529 4.470 0.000 0.000 0.265 11 S C 1.163 175.830 174.600 0.113 0.000 1.303 11 S CA -0.108 58.163 58.200 0.118 0.000 1.000 11 S CB 1.314 64.556 63.200 0.071 0.000 0.935 11 S HN 0.808 nan 8.310 nan 0.000 0.551 12 T N -1.389 113.220 114.554 0.091 0.000 2.833 12 T HA -0.154 4.196 4.350 0.000 0.000 0.269 12 T C 1.875 176.611 174.700 0.060 0.000 1.054 12 T CA 1.437 63.590 62.100 0.090 0.000 1.135 12 T CB -1.483 67.447 68.868 0.103 0.000 0.869 12 T HN 0.690 nan 8.240 nan 0.000 0.466 13 C N 2.170 121.485 119.300 0.026 0.000 2.429 13 C HA -0.051 4.409 4.460 0.000 0.000 0.277 13 C C 2.662 177.645 174.990 -0.012 0.000 1.262 13 C CA 0.536 59.547 59.018 -0.011 0.000 1.733 13 C CB -1.041 26.686 27.740 -0.022 0.000 2.010 13 C HN 0.577 nan 8.230 nan 0.000 0.483 14 D N 1.092 121.481 120.400 -0.020 0.000 2.117 14 D HA -0.075 4.565 4.640 0.000 0.000 0.197 14 D C 1.920 178.172 176.300 -0.079 0.000 0.987 14 D CA 1.164 55.109 54.000 -0.092 0.000 0.829 14 D CB -0.428 40.262 40.800 -0.182 0.000 0.961 14 D HN 0.472 nan 8.370 nan 0.000 0.460 15 I N 1.005 121.577 120.570 0.003 0.000 2.226 15 I HA -0.235 3.935 4.170 0.000 0.000 0.245 15 I C 2.428 178.589 176.117 0.074 0.000 1.100 15 I CA 0.788 62.127 61.300 0.065 0.000 1.374 15 I CB -0.157 37.929 38.000 0.144 0.000 1.057 15 I HN -0.128 nan 8.210 nan 0.000 0.413 16 S N 0.440 116.178 115.700 0.062 0.000 2.383 16 S HA -0.217 4.253 4.470 0.000 0.000 0.229 16 S C 1.601 176.227 174.600 0.044 0.000 1.030 16 S CA 1.538 59.770 58.200 0.054 0.000 1.002 16 S CB -0.383 62.829 63.200 0.021 0.000 0.829 16 S HN 0.437 nan 8.310 nan 0.000 0.467 17 D N 1.090 121.513 120.400 0.039 0.000 2.123 17 D HA -0.070 4.570 4.640 0.000 0.000 0.196 17 D C 2.128 178.505 176.300 0.128 0.000 0.992 17 D CA 1.348 55.395 54.000 0.077 0.000 0.833 17 D CB -0.839 40.002 40.800 0.069 0.000 0.954 17 D HN 0.470 nan 8.370 nan 0.000 0.455 18 G N 0.505 109.385 108.800 0.133 0.000 2.404 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 18 G C 1.801 176.706 174.900 0.009 0.000 1.174 18 G CA 0.248 45.400 45.100 0.088 0.000 0.780 18 G HN 0.251 nan 8.290 nan 0.000 0.537 19 L N -0.295 120.983 121.223 0.092 0.000 2.083 19 L HA -0.014 4.326 4.340 0.000 0.000 0.209 19 L C 2.687 179.603 176.870 0.076 0.000 1.083 19 L CA 0.443 55.365 54.840 0.136 0.000 0.752 19 L CB -0.401 41.732 42.059 0.123 0.000 0.899 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 L N -0.037 121.201 121.223 0.026 0.000 1.994 20 L HA -0.178 4.162 4.340 0.000 0.000 0.208 20 L C 2.202 179.037 176.870 -0.058 0.000 1.071 20 L CA 1.898 56.737 54.840 -0.001 0.000 0.745 20 L CB -0.687 41.373 42.059 0.000 0.000 0.892 20 L HN 0.249 nan 8.230 nan 0.000 0.431 21 N N -1.095 117.523 118.700 -0.137 0.000 2.336 21 N HA -0.029 4.711 4.740 0.000 0.000 0.177 21 N C 1.736 177.009 175.510 -0.394 0.000 1.018 21 N CA 1.433 54.336 53.050 -0.245 0.000 0.878 21 N CB 0.150 38.477 38.487 -0.266 0.000 0.997 21 N HN 0.278 nan 8.380 nan 0.000 0.433 22 V N -0.137 119.464 119.914 -0.521 0.000 2.446 22 V HA -0.094 4.026 4.120 0.000 0.000 0.244 22 V C 1.041 176.741 176.094 -0.656 0.000 1.039 22 V CA 1.275 63.194 62.300 -0.635 0.000 1.045 22 V CB -0.421 30.986 31.823 -0.693 0.000 0.681 22 V HN 0.235 nan 8.190 nan 0.000 0.459 23 Y N -0.705 119.528 120.300 -0.111 0.000 2.481 23 Y HA 0.320 4.870 4.550 0.000 0.000 0.247 23 Y C 1.241 177.112 175.900 -0.048 0.000 1.151 23 Y CA -0.068 57.996 58.100 -0.060 0.000 1.238 23 Y CB 0.093 38.533 38.460 -0.034 0.000 1.179 23 Y HN 0.341 nan 8.280 nan 0.000 0.524 24 N N 1.181 119.896 118.700 0.024 0.000 2.735 24 N HA -0.230 4.510 4.740 0.000 0.000 0.248 24 N C -0.934 174.597 175.510 0.035 0.000 1.083 24 N CA 0.381 53.438 53.050 0.011 0.000 0.703 24 N CB -1.414 37.075 38.487 0.003 0.000 1.005 24 N HN 0.397 nan 8.380 nan 0.000 0.550 25 I N 1.030 121.632 120.570 0.054 0.000 2.308 25 I HA 0.138 4.308 4.170 0.000 0.000 0.293 25 I C -0.923 175.206 176.117 0.020 0.000 1.078 25 I CA -1.834 59.491 61.300 0.041 0.000 1.292 25 I CB 1.028 39.063 38.000 0.058 0.000 1.423 25 I HN 0.046 nan 8.210 nan 0.000 0.493 26 P HA -0.147 nan 4.420 nan 0.000 0.220 26 P C 1.249 178.548 177.300 -0.002 0.000 1.148 26 P CA 1.349 64.449 63.100 -0.001 0.000 0.803 26 P CB -0.085 31.611 31.700 -0.006 0.000 0.782 27 T N -5.245 109.308 114.554 -0.002 0.000 3.129 27 T HA 0.308 4.658 4.350 0.000 0.000 0.251 27 T C 1.488 176.209 174.700 0.035 0.000 1.117 27 T CA 0.452 62.556 62.100 0.006 0.000 1.034 27 T CB -1.140 67.716 68.868 -0.021 0.000 0.968 27 T HN 0.228 nan 8.240 nan 0.000 0.526 28 G N 1.249 110.070 108.800 0.036 0.000 2.225 28 G HA2 0.048 4.008 3.960 0.000 0.000 0.267 28 G HA3 0.048 4.008 3.960 0.000 0.000 0.267 28 G C 1.060 176.025 174.900 0.107 0.000 1.024 28 G CA 0.314 45.450 45.100 0.059 0.000 0.784 28 G HN 1.772 nan 8.290 nan 0.000 0.507 29 G N -1.910 106.949 108.800 0.099 0.000 2.179 29 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 29 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 29 G C 0.307 175.350 174.900 0.239 0.000 1.010 29 G CA 0.872 46.064 45.100 0.153 0.000 0.736 29 G HN 1.813 nan 8.290 nan 0.000 0.513 30 Y N -0.494 119.801 120.300 -0.009 0.000 2.309 30 Y HA 0.553 5.103 4.550 0.000 0.000 0.327 30 Y C -0.119 175.698 175.900 -0.138 0.000 1.172 30 Y CA -0.918 57.195 58.100 0.022 0.000 1.280 30 Y CB 0.453 38.904 38.460 -0.015 0.000 1.234 30 Y HN 0.014 nan 8.280 nan 0.000 0.512 31 F N 7.577 127.230 119.950 -0.496 0.000 2.382 31 F HA 0.381 4.908 4.527 0.000 0.000 0.361 31 F C -2.153 173.187 175.800 -0.767 0.000 1.109 31 F CA -2.596 55.162 58.000 -0.403 0.000 1.031 31 F CB 0.909 39.875 39.000 -0.057 0.000 1.234 31 F HN 0.363 nan 8.300 nan 0.000 0.445 32 P HA 0.277 nan 4.420 nan 0.000 0.278 32 P C -0.700 176.484 177.300 -0.195 0.000 1.258 32 P CA -0.339 62.491 63.100 -0.449 0.000 0.811 32 P CB 1.060 32.697 31.700 -0.105 0.000 1.063 33 N N -2.312 116.341 118.700 -0.078 0.000 2.901 33 N HA -0.140 4.600 4.740 0.000 0.000 0.248 33 N C -0.604 174.978 175.510 0.119 0.000 1.044 33 N CA 0.050 53.075 53.050 -0.041 0.000 0.847 33 N CB -1.975 36.173 38.487 -0.566 0.000 1.127 33 N HN 0.323 nan 8.380 nan 0.000 0.562 34 L N 0.784 122.044 121.223 0.062 0.000 2.334 34 L HA 0.471 4.811 4.340 0.000 0.000 0.277 34 L C 0.567 177.530 176.870 0.155 0.000 1.075 34 L CA -0.168 54.700 54.840 0.047 0.000 0.804 34 L CB 1.365 43.337 42.059 -0.146 0.000 1.174 34 L HN -0.008 nan 8.230 nan 0.000 0.438 35 T N 1.649 116.280 114.554 0.127 0.000 2.824 35 T HA 0.433 4.783 4.350 0.000 0.000 0.280 35 T C 0.185 174.829 174.700 -0.093 0.000 0.995 35 T CA -0.537 61.608 62.100 0.074 0.000 1.009 35 T CB 1.632 70.543 68.868 0.073 0.000 0.955 35 T HN 0.647 nan 8.240 nan 0.000 0.452 36 A N 3.888 126.547 122.820 -0.268 0.000 2.906 36 A HA 0.312 4.632 4.320 0.000 0.000 0.289 36 A C 1.372 178.720 177.584 -0.393 0.000 1.675 36 A CA -0.232 51.354 52.037 -0.753 0.000 1.372 36 A CB -1.087 17.440 19.000 -0.790 0.000 1.091 36 A HN 0.965 nan 8.150 nan 0.000 0.579 37 I N 0.680 121.070 120.570 -0.301 0.000 2.252 37 I HA -0.098 4.072 4.170 0.000 0.000 0.245 37 I C 1.403 177.442 176.117 -0.129 0.000 1.102 37 I CA 1.165 62.377 61.300 -0.147 0.000 1.385 37 I CB 0.156 38.103 38.000 -0.089 0.000 1.064 37 I HN 0.521 nan 8.210 nan 0.000 0.414 38 S N 2.092 117.680 115.700 -0.186 0.000 2.601 38 S HA 0.357 4.827 4.470 0.000 0.000 0.312 38 S C -2.416 172.057 174.600 -0.212 0.000 1.107 38 S CA -1.830 56.301 58.200 -0.115 0.000 1.129 38 S CB 0.698 63.897 63.200 -0.002 0.000 0.982 38 S HN -0.097 nan 8.310 nan 0.000 0.469 39 P HA 0.360 nan 4.420 nan 0.000 0.277 39 P C -2.798 174.436 177.300 -0.109 0.000 1.240 39 P CA -1.753 61.229 63.100 -0.197 0.000 0.798 39 P CB -0.431 31.198 31.700 -0.118 0.000 0.979 40 P HA -0.022 nan 4.420 nan 0.000 0.266 40 P C 0.999 178.300 177.300 0.003 0.000 1.186 40 P CA 0.476 63.578 63.100 0.003 0.000 0.767 40 P CB 0.182 31.921 31.700 0.065 0.000 0.820 41 Q N 0.901 120.707 119.800 0.010 0.000 2.354 41 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 41 Q C 0.599 176.608 176.000 0.014 0.000 0.933 41 Q CA 1.091 56.901 55.803 0.013 0.000 0.901 41 Q CB -0.030 28.720 28.738 0.019 0.000 1.007 41 Q HN 0.603 nan 8.270 nan 0.000 0.495 42 N N -0.510 118.200 118.700 0.017 0.000 2.909 42 N HA 0.148 4.888 4.740 0.000 0.000 0.326 42 N C 1.089 176.614 175.510 0.025 0.000 1.368 42 N CA 0.286 53.346 53.050 0.016 0.000 0.797 42 N CB 0.476 38.969 38.487 0.010 0.000 1.150 42 N HN -0.070 nan 8.380 nan 0.000 0.550 43 S N -0.168 115.549 115.700 0.028 0.000 2.377 43 S HA -0.036 4.434 4.470 0.000 0.000 0.223 43 S C 1.036 175.674 174.600 0.063 0.000 1.030 43 S CA 0.424 58.649 58.200 0.042 0.000 0.970 43 S CB -0.264 62.959 63.200 0.039 0.000 0.830 43 S HN 0.621 nan 8.310 nan 0.000 0.473 44 S N 1.219 116.952 115.700 0.054 0.000 2.595 44 S HA 0.749 5.219 4.470 0.000 0.000 0.281 44 S C -0.644 173.984 174.600 0.047 0.000 1.117 44 S CA -1.221 57.020 58.200 0.067 0.000 0.873 44 S CB 1.550 64.781 63.200 0.050 0.000 1.108 44 S HN 0.627 nan 8.310 nan 0.000 0.477 45 I N 0.084 120.685 120.570 0.051 0.000 2.562 45 I HA 0.918 5.088 4.170 0.000 0.000 0.301 45 I C -0.727 175.378 176.117 -0.021 0.000 1.003 45 I CA -1.307 60.004 61.300 0.018 0.000 1.127 45 I CB 1.802 39.826 38.000 0.040 0.000 1.304 45 I HN 0.717 nan 8.210 nan 0.000 0.446 46 V N 1.594 121.490 119.914 -0.030 0.000 2.971 46 V HA 1.077 5.197 4.120 0.000 0.000 0.309 46 V C -0.311 175.773 176.094 -0.016 0.000 1.130 46 V CA 0.052 62.327 62.300 -0.042 0.000 0.964 46 V CB 1.125 32.894 31.823 -0.090 0.000 1.029 46 V HN 1.338 nan 8.190 nan 0.000 0.427 47 G N 1.305 110.121 108.800 0.027 0.000 2.506 47 G HA2 0.648 4.608 3.960 0.000 0.000 0.292 47 G HA3 0.648 4.608 3.960 0.000 0.000 0.292 47 G C -0.631 174.372 174.900 0.171 0.000 1.425 47 G CA 0.001 45.149 45.100 0.080 0.000 0.788 47 G HN 1.566 nan 8.290 nan 0.000 0.490 48 T N -1.152 113.506 114.554 0.173 0.000 2.856 48 T HA 0.664 5.014 4.350 0.000 0.000 0.292 48 T C 0.600 175.350 174.700 0.083 0.000 0.980 48 T CA 0.352 62.535 62.100 0.138 0.000 1.091 48 T CB 1.549 70.476 68.868 0.099 0.000 0.936 48 T HN 1.698 nan 8.240 nan 0.000 0.503 49 A N 3.212 126.053 122.820 0.035 0.000 2.492 49 A HA 0.358 4.678 4.320 0.000 0.000 0.254 49 A C -0.499 177.143 177.584 0.097 0.000 1.091 49 A CA -0.560 51.494 52.037 0.028 0.000 0.768 49 A CB -0.480 18.493 19.000 -0.045 0.000 1.028 49 A HN 0.994 nan 8.150 nan 0.000 0.498 50 Y N 3.686 123.981 120.300 -0.007 0.000 2.478 50 Y HA 0.430 4.980 4.550 0.000 0.000 0.329 50 Y C 0.673 176.574 175.900 0.002 0.000 0.967 50 Y CA -0.409 57.698 58.100 0.012 0.000 1.255 50 Y CB 0.827 39.316 38.460 0.049 0.000 1.103 50 Y HN 0.772 nan 8.280 nan 0.000 0.497 51 T N 2.330 116.703 114.554 -0.302 0.000 2.909 51 T HA 0.693 5.043 4.350 0.000 0.000 0.286 51 T C -0.719 173.735 174.700 -0.410 0.000 1.002 51 T CA -0.662 61.267 62.100 -0.285 0.000 1.074 51 T CB 1.717 70.478 68.868 -0.178 0.000 0.984 51 T HN 0.337 nan 8.240 nan 0.000 0.495 52 V N 3.149 122.891 119.914 -0.288 0.000 2.612 52 V HA 0.475 4.595 4.120 0.000 0.000 0.301 52 V C -0.833 175.196 176.094 -0.107 0.000 1.059 52 V CA -0.945 61.187 62.300 -0.281 0.000 0.886 52 V CB 1.495 33.067 31.823 -0.419 0.000 1.007 52 V HN 0.956 nan 8.190 nan 0.000 0.426 53 L N 5.255 126.412 121.223 -0.110 0.000 2.295 53 L HA 0.730 5.070 4.340 0.000 0.000 0.285 53 L C -1.006 175.849 176.870 -0.025 0.000 1.035 53 L CA 0.209 55.043 54.840 -0.010 0.000 0.806 53 L CB 1.000 43.033 42.059 -0.043 0.000 1.214 53 L HN 0.472 nan 8.230 nan 0.000 0.426 54 F N 3.775 123.677 119.950 -0.081 0.000 2.470 54 F HA 0.835 5.362 4.527 0.000 0.000 0.329 54 F C 0.460 176.245 175.800 -0.025 0.000 1.072 54 F CA -0.181 57.792 58.000 -0.046 0.000 0.989 54 F CB 1.994 40.969 39.000 -0.042 0.000 1.193 54 F HN 0.679 nan 8.300 nan 0.000 0.481 55 A N 2.526 125.439 122.820 0.155 0.000 2.569 55 A HA 0.812 5.132 4.320 0.000 0.000 0.290 55 A C -2.967 174.691 177.584 0.123 0.000 1.136 55 A CA -2.036 50.072 52.037 0.118 0.000 0.710 55 A CB 1.387 20.439 19.000 0.087 0.000 1.303 55 A HN 0.387 nan 8.150 nan 0.000 0.413 56 P HA 0.148 nan 4.420 nan 0.000 0.267 56 P C 0.942 178.295 177.300 0.088 0.000 1.200 56 P CA -0.091 63.078 63.100 0.115 0.000 0.772 56 P CB 0.168 31.953 31.700 0.142 0.000 0.855 57 I N -0.406 120.212 120.570 0.080 0.000 2.423 57 I HA -0.179 3.991 4.170 0.000 0.000 0.254 57 I C 1.080 177.225 176.117 0.047 0.000 1.151 57 I CA 1.716 63.053 61.300 0.061 0.000 1.421 57 I CB -1.235 36.801 38.000 0.059 0.000 1.079 57 I HN 0.135 nan 8.210 nan 0.000 0.431 58 D N 1.065 121.494 120.400 0.048 0.000 2.363 58 D HA -0.064 4.576 4.640 0.000 0.000 0.226 58 D C 0.578 176.897 176.300 0.032 0.000 1.020 58 D CA 0.511 54.532 54.000 0.036 0.000 0.892 58 D CB -0.506 40.315 40.800 0.034 0.000 0.900 58 D HN 0.544 nan 8.370 nan 0.000 0.531 59 D N 1.270 121.694 120.400 0.040 0.000 2.443 59 D HA -0.027 4.613 4.640 0.000 0.000 0.239 59 D C -1.352 174.960 176.300 0.020 0.000 1.136 59 D CA -1.260 52.760 54.000 0.033 0.000 0.879 59 D CB 2.060 42.886 40.800 0.044 0.000 1.195 59 D HN -0.016 nan 8.370 nan 0.000 0.443 60 P HA -0.036 nan 4.420 nan 0.000 0.226 60 P C 0.164 177.466 177.300 0.005 0.000 1.153 60 P CA 0.448 63.553 63.100 0.008 0.000 0.777 60 P CB 0.317 32.020 31.700 0.005 0.000 0.794 61 R N 1.636 122.138 120.500 0.004 0.000 2.489 61 R HA 0.179 4.519 4.340 0.000 0.000 0.287 61 R C -1.973 174.323 176.300 -0.006 0.000 1.053 61 R CA -1.467 54.631 56.100 -0.003 0.000 1.036 61 R CB -0.454 29.841 30.300 -0.008 0.000 0.966 61 R HN 0.181 nan 8.270 nan 0.000 0.432 62 P HA 0.012 nan 4.420 nan 0.000 0.272 62 P C -0.764 176.525 177.300 -0.018 0.000 1.223 62 P CA -0.270 62.825 63.100 -0.008 0.000 0.784 62 P CB 0.624 32.321 31.700 -0.005 0.000 0.923 63 A N 2.064 124.875 122.820 -0.015 0.000 2.540 63 A HA 0.374 4.694 4.320 0.000 0.000 0.239 63 A C 0.459 178.030 177.584 -0.021 0.000 1.061 63 A CA -0.078 51.943 52.037 -0.026 0.000 0.758 63 A CB -0.533 18.461 19.000 -0.009 0.000 0.991 63 A HN 0.473 nan 8.150 nan 0.000 0.502 64 V N 0.827 120.723 119.914 -0.030 0.000 2.769 64 V HA 0.616 4.736 4.120 0.000 0.000 0.312 64 V C -0.028 176.086 176.094 0.034 0.000 1.058 64 V CA -1.125 61.175 62.300 0.001 0.000 0.952 64 V CB 1.902 33.726 31.823 0.001 0.000 1.019 64 V HN 0.823 nan 8.190 nan 0.000 0.445 65 N N 2.438 121.155 118.700 0.029 0.000 2.602 65 N HA 0.241 4.981 4.740 0.000 0.000 0.238 65 N C 0.280 175.810 175.510 0.034 0.000 1.084 65 N CA -0.423 52.622 53.050 -0.009 0.000 0.952 65 N CB 0.189 38.659 38.487 -0.030 0.000 1.244 65 N HN 0.909 nan 8.380 nan 0.000 0.512 66 Y N 2.403 122.737 120.300 0.058 0.000 2.337 66 Y HA 0.140 4.690 4.550 0.000 0.000 0.293 66 Y C 1.696 177.743 175.900 0.244 0.000 1.123 66 Y CA 0.243 58.431 58.100 0.146 0.000 1.201 66 Y CB -0.316 38.190 38.460 0.076 0.000 1.011 66 Y HN 0.338 nan 8.280 nan 0.000 0.545 67 I N 1.453 121.678 120.570 -0.576 0.000 2.439 67 I HA -0.187 3.983 4.170 0.000 0.000 0.251 67 I C 1.217 177.295 176.117 -0.065 0.000 1.139 67 I CA 1.390 62.505 61.300 -0.307 0.000 1.438 67 I CB -0.429 37.304 38.000 -0.445 0.000 1.085 67 I HN 0.199 nan 8.210 nan 0.000 0.427 68 D N -0.501 119.855 120.400 -0.074 0.000 2.349 68 D HA 0.074 4.714 4.640 0.000 0.000 0.224 68 D C 1.335 177.626 176.300 -0.014 0.000 1.029 68 D CA 0.523 54.498 54.000 -0.041 0.000 0.879 68 D CB 0.276 41.045 40.800 -0.053 0.000 0.906 68 D HN 0.243 nan 8.370 nan 0.000 0.528 69 S N -0.126 115.578 115.700 0.006 0.000 2.663 69 S HA 0.128 4.598 4.470 0.000 0.000 0.243 69 S C 0.438 174.880 174.600 -0.263 0.000 1.009 69 S CA -0.388 57.786 58.200 -0.044 0.000 0.988 69 S CB 1.310 64.538 63.200 0.046 0.000 0.896 69 S HN -0.068 nan 8.310 nan 0.000 0.502 70 V N 4.893 124.669 119.914 -0.229 0.000 2.540 70 V HA 0.119 4.239 4.120 0.000 0.000 0.297 70 V C -2.143 173.745 176.094 -0.345 0.000 1.024 70 V CA -1.077 60.959 62.300 -0.440 0.000 1.105 70 V CB 0.067 31.867 31.823 -0.039 0.000 0.938 70 V HN 0.212 nan 8.190 nan 0.000 0.482 71 P HA 0.311 nan 4.420 nan 0.000 0.276 71 P C -2.645 174.603 177.300 -0.086 0.000 1.244 71 P CA -2.039 60.941 63.100 -0.199 0.000 0.801 71 P CB 0.071 31.666 31.700 -0.174 0.000 1.006 72 P HA -0.026 nan 4.420 nan 0.000 0.268 72 P C -0.293 177.009 177.300 0.003 0.000 1.205 72 P CA 0.357 63.446 63.100 -0.017 0.000 0.771 72 P CB -0.056 31.630 31.700 -0.023 0.000 0.858 73 N N -1.561 117.152 118.700 0.022 0.000 2.741 73 N HA -0.156 4.584 4.740 0.000 0.000 0.251 73 N C -0.002 175.539 175.510 0.052 0.000 1.112 73 N CA 0.435 53.506 53.050 0.034 0.000 0.750 73 N CB -1.430 37.072 38.487 0.026 0.000 1.119 73 N HN 0.649 nan 8.380 nan 0.000 0.561 74 S N -0.033 115.701 115.700 0.056 0.000 2.645 74 S HA 0.619 5.089 4.470 0.000 0.000 0.266 74 S C 0.157 174.811 174.600 0.090 0.000 1.258 74 S CA -0.691 57.557 58.200 0.081 0.000 0.990 74 S CB 1.662 64.911 63.200 0.083 0.000 0.967 74 S HN 0.145 nan 8.310 nan 0.000 0.556 75 I N 2.075 122.698 120.570 0.089 0.000 2.355 75 I HA 0.313 4.483 4.170 0.000 0.000 0.288 75 I C -0.425 175.751 176.117 0.098 0.000 0.999 75 I CA -0.834 60.502 61.300 0.060 0.000 1.163 75 I CB 1.121 39.117 38.000 -0.006 0.000 1.316 75 I HN 0.662 nan 8.210 nan 0.000 0.454 76 L N 9.014 130.315 121.223 0.129 0.000 2.361 76 L HA 0.331 4.671 4.340 0.000 0.000 0.278 76 L C -0.481 176.388 176.870 -0.003 0.000 1.113 76 L CA 0.333 55.276 54.840 0.172 0.000 0.849 76 L CB 0.755 42.963 42.059 0.249 0.000 1.155 76 L HN 0.307 nan 8.230 nan 0.000 0.452 77 V N 6.741 126.631 119.914 -0.041 0.000 2.443 77 V HA 0.442 4.562 4.120 0.000 0.000 0.293 77 V C -0.459 175.575 176.094 -0.100 0.000 1.021 77 V CA -0.622 61.623 62.300 -0.092 0.000 0.848 77 V CB 1.440 33.223 31.823 -0.067 0.000 0.998 77 V HN 0.510 nan 8.190 nan 0.000 0.424 78 L N 4.310 125.468 121.223 -0.109 0.000 2.329 78 L HA 0.958 5.298 4.340 0.000 0.000 0.279 78 L C 0.240 177.113 176.870 0.006 0.000 1.014 78 L CA -0.114 54.674 54.840 -0.087 0.000 0.814 78 L CB 1.663 43.601 42.059 -0.202 0.000 1.257 78 L HN 0.847 nan 8.230 nan 0.000 0.424 79 A N 3.149 125.987 122.820 0.030 0.000 2.587 79 A HA 0.841 5.161 4.320 0.000 0.000 0.293 79 A C -1.141 176.467 177.584 0.040 0.000 1.087 79 A CA -0.595 51.455 52.037 0.021 0.000 0.692 79 A CB 1.105 20.060 19.000 -0.076 0.000 1.291 79 A HN 0.554 nan 8.150 nan 0.000 0.407 80 L N 1.103 122.329 121.223 0.006 0.000 2.439 80 L HA 0.342 4.682 4.340 0.000 0.000 0.259 80 L C 0.585 177.445 176.870 -0.016 0.000 1.129 80 L CA -0.847 53.999 54.840 0.011 0.000 0.803 80 L CB 0.537 42.576 42.059 -0.034 0.000 1.161 80 L HN 0.666 nan 8.230 nan 0.000 0.462 81 E N 1.498 121.681 120.200 -0.029 0.000 2.437 81 E HA -0.040 4.310 4.350 0.000 0.000 0.263 81 E C -1.657 174.904 176.600 -0.066 0.000 1.030 81 E CA -1.158 55.227 56.400 -0.025 0.000 0.934 81 E CB 0.441 30.157 29.700 0.027 0.000 0.943 81 E HN 0.340 nan 8.360 nan 0.000 0.444 82 P HA -0.215 nan 4.420 nan 0.000 0.217 82 P C 1.210 178.523 177.300 0.022 0.000 1.148 82 P CA 1.476 64.579 63.100 0.004 0.000 0.834 82 P CB -0.110 31.604 31.700 0.023 0.000 0.783 83 H N -0.912 118.165 119.070 0.012 0.000 2.521 83 H HA 0.011 4.567 4.556 0.000 0.000 0.286 83 H C 1.336 176.678 175.328 0.023 0.000 1.034 83 H CA 0.801 56.858 56.048 0.015 0.000 1.278 83 H CB -0.897 28.874 29.762 0.015 0.000 1.386 83 H HN 0.206 nan 8.280 nan 0.000 0.567 84 L N 0.844 121.837 121.223 -0.383 0.000 2.607 84 L HA 0.159 4.499 4.340 0.000 0.000 0.228 84 L C 0.455 177.277 176.870 -0.081 0.000 1.123 84 L CA -0.015 54.680 54.840 -0.243 0.000 0.890 84 L CB 0.203 42.080 42.059 -0.303 0.000 1.103 84 L HN 0.204 nan 8.230 nan 0.000 0.468 85 Q N -0.627 119.148 119.800 -0.041 0.000 2.195 85 Q HA 0.508 4.848 4.340 0.000 0.000 0.250 85 Q C -0.424 175.580 176.000 0.006 0.000 0.988 85 Q CA -0.304 55.507 55.803 0.013 0.000 0.911 85 Q CB 2.401 31.159 28.738 0.033 0.000 1.258 85 Q HN -0.001 nan 8.270 nan 0.000 0.475 86 S N -0.671 115.034 115.700 0.008 0.000 2.556 86 S HA 0.183 4.653 4.470 0.000 0.000 0.271 86 S C -0.491 174.076 174.600 -0.054 0.000 1.135 86 S CA -0.473 57.709 58.200 -0.030 0.000 0.858 86 S CB 1.572 64.763 63.200 -0.015 0.000 1.114 86 S HN 0.605 nan 8.310 nan 0.000 0.468 87 Q N 1.251 120.887 119.800 -0.273 0.000 2.435 87 Q HA 0.289 4.629 4.340 0.000 0.000 0.207 87 Q C -0.783 174.949 176.000 -0.447 0.000 0.956 87 Q CA 1.051 56.600 55.803 -0.423 0.000 0.917 87 Q CB -0.044 28.255 28.738 -0.732 0.000 0.997 87 Q HN 0.589 nan 8.270 nan 0.000 0.497 88 F N -1.196 118.760 119.950 0.010 0.000 2.522 88 F HA 0.288 4.815 4.527 0.000 0.000 0.324 88 F C 0.147 175.468 175.800 -0.799 0.000 1.077 88 F CA -2.077 55.805 58.000 -0.197 0.000 0.944 88 F CB 0.699 39.624 39.000 -0.125 0.000 1.175 88 F HN -0.087 nan 8.300 nan 0.000 0.468 89 H N 4.257 122.617 119.070 -1.183 0.000 3.064 89 H HA 0.070 4.626 4.556 0.000 0.000 0.329 89 H C -1.498 173.460 175.328 -0.617 0.000 1.020 89 H CA -0.869 54.286 56.048 -1.488 0.000 1.402 89 H CB 0.893 30.213 29.762 -0.737 0.000 1.379 89 H HN 0.339 nan 8.280 nan 0.000 0.594 90 P HA 0.039 nan 4.420 nan 0.000 0.257 90 P C -0.248 176.583 177.300 -0.782 0.000 1.281 90 P CA 0.198 62.634 63.100 -1.108 0.000 0.826 90 P CB 0.044 31.418 31.700 -0.543 0.000 1.237 91 F N -1.602 118.109 119.950 -0.398 0.000 2.517 91 F HA -0.227 4.300 4.527 0.000 0.000 0.434 91 F C 0.880 176.513 175.800 -0.279 0.000 0.564 91 F CA 0.434 58.133 58.000 -0.502 0.000 1.414 91 F CB -1.481 36.762 39.000 -1.261 0.000 2.009 91 F HN 0.054 nan 8.300 nan 0.000 0.274 92 I N -2.048 118.485 120.570 -0.062 0.000 2.994 92 I HA 0.435 4.605 4.170 0.000 0.000 0.306 92 I C 0.145 176.245 176.117 -0.028 0.000 1.195 92 I CA -1.250 60.055 61.300 0.009 0.000 1.001 92 I CB 2.070 40.116 38.000 0.078 0.000 1.244 92 I HN 0.049 nan 8.210 nan 0.000 0.437 93 K N 3.147 123.537 120.400 -0.016 0.000 2.374 93 K HA 0.405 4.725 4.320 0.000 0.000 0.196 93 K C 0.367 176.964 176.600 -0.004 0.000 1.023 93 K CA 0.169 56.449 56.287 -0.011 0.000 1.103 93 K CB 0.238 32.738 32.500 0.000 0.000 0.848 93 K HN 0.686 nan 8.250 nan 0.000 0.528 94 I N -2.298 118.269 120.570 -0.005 0.000 2.525 94 I HA 0.274 4.444 4.170 0.000 0.000 0.301 94 I C 1.018 177.137 176.117 0.004 0.000 0.992 94 I CA -0.743 60.559 61.300 0.004 0.000 1.162 94 I CB 1.929 39.932 38.000 0.006 0.000 1.332 94 I HN -0.139 nan 8.210 nan 0.000 0.458 95 T N 0.093 114.654 114.554 0.011 0.000 3.037 95 T HA 0.184 4.534 4.350 0.000 0.000 0.251 95 T C 0.738 175.450 174.700 0.021 0.000 1.079 95 T CA 0.056 62.165 62.100 0.014 0.000 1.067 95 T CB -0.138 68.740 68.868 0.016 0.000 0.948 95 T HN 0.714 nan 8.240 nan 0.000 0.496 96 Q N 1.657 121.470 119.800 0.023 0.000 2.394 96 Q HA 0.656 4.996 4.340 0.000 0.000 0.248 96 Q C 0.081 176.096 176.000 0.025 0.000 0.992 96 Q CA 0.021 55.842 55.803 0.030 0.000 0.888 96 Q CB 0.700 29.461 28.738 0.038 0.000 1.257 96 Q HN 0.558 nan 8.270 nan 0.000 0.462 97 A N 1.858 124.701 122.820 0.039 0.000 2.332 97 A HA 0.338 4.658 4.320 0.000 0.000 0.258 97 A C 0.024 177.629 177.584 0.034 0.000 1.087 97 A CA -0.240 51.823 52.037 0.043 0.000 0.802 97 A CB 0.348 19.394 19.000 0.076 0.000 1.042 97 A HN 0.943 nan 8.150 nan 0.000 0.489 98 M N -0.142 119.459 119.600 0.001 0.000 2.313 98 M HA 0.240 4.720 4.480 0.000 0.000 0.273 98 M C -0.808 175.591 176.300 0.165 0.000 1.049 98 M CA 0.646 55.899 55.300 -0.079 0.000 1.004 98 M CB 0.448 32.762 32.600 -0.476 0.000 1.461 98 M HN 0.682 nan 8.290 nan 0.000 0.514 99 Y N -0.510 119.825 120.300 0.058 0.000 2.376 99 Y HA 0.569 5.119 4.550 0.000 0.000 0.321 99 Y C -0.824 175.183 175.900 0.179 0.000 1.189 99 Y CA -1.027 57.165 58.100 0.153 0.000 1.069 99 Y CB 0.906 39.430 38.460 0.107 0.000 1.292 99 Y HN -0.021 nan 8.280 nan 0.000 0.430 100 G N 1.442 110.148 108.800 -0.156 0.000 3.140 100 G HA2 0.449 4.409 3.960 0.000 0.000 0.271 100 G HA3 0.449 4.409 3.960 0.000 0.000 0.271 100 G C 0.568 175.346 174.900 -0.204 0.000 1.370 100 G CA -0.497 44.564 45.100 -0.065 0.000 1.014 100 G HN 1.089 nan 8.290 nan 0.000 0.541 101 G N -0.619 108.023 108.800 -0.263 0.000 2.422 101 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 101 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 101 G C 1.690 176.445 174.900 -0.242 0.000 1.146 101 G CA 0.765 45.621 45.100 -0.407 0.000 0.769 101 G HN 0.374 nan 8.290 nan 0.000 0.547 102 L N 0.110 121.225 121.223 -0.181 0.000 2.083 102 L HA -0.086 4.254 4.340 0.000 0.000 0.209 102 L C 3.061 179.840 176.870 -0.151 0.000 1.083 102 L CA 0.606 55.361 54.840 -0.141 0.000 0.752 102 L CB -0.360 41.633 42.059 -0.109 0.000 0.899 102 L HN 0.144 nan 8.230 nan 0.000 0.433 103 M N -0.740 118.729 119.600 -0.220 0.000 2.086 103 M HA -0.174 4.306 4.480 0.000 0.000 0.261 103 M C 2.543 178.772 176.300 -0.117 0.000 1.067 103 M CA 1.598 56.765 55.300 -0.223 0.000 1.116 103 M CB -1.288 31.056 32.600 -0.427 0.000 1.348 103 M HN 0.116 nan 8.290 nan 0.000 0.407 104 S N 0.328 115.946 115.700 -0.137 0.000 2.383 104 S HA -0.124 4.346 4.470 0.000 0.000 0.229 104 S C 1.952 176.499 174.600 -0.088 0.000 1.030 104 S CA 1.794 60.051 58.200 0.096 0.000 1.002 104 S CB -0.374 63.047 63.200 0.368 0.000 0.829 104 S HN 0.532 nan 8.310 nan 0.000 0.467 105 T N 1.536 116.040 114.554 -0.084 0.000 2.684 105 T HA -0.144 4.206 4.350 0.000 0.000 0.267 105 T C 1.929 176.605 174.700 -0.042 0.000 1.036 105 T CA 1.639 63.696 62.100 -0.071 0.000 1.148 105 T CB -0.235 68.588 68.868 -0.075 0.000 0.863 105 T HN 0.237 nan 8.240 nan 0.000 0.436 106 R N 1.664 122.136 120.500 -0.047 0.000 2.062 106 R HA 0.212 4.552 4.340 0.000 0.000 0.229 106 R C 2.440 178.764 176.300 0.040 0.000 1.128 106 R CA 1.583 57.674 56.100 -0.015 0.000 0.960 106 R CB -1.060 29.207 30.300 -0.055 0.000 0.855 106 R HN 0.315 nan 8.270 nan 0.000 0.432 107 A N 0.392 123.229 122.820 0.029 0.000 1.908 107 A HA -0.236 4.084 4.320 0.000 0.000 0.218 107 A C 2.154 179.718 177.584 -0.033 0.000 1.181 107 A CA 1.723 53.798 52.037 0.064 0.000 0.627 107 A CB -0.675 18.451 19.000 0.209 0.000 0.818 107 A HN 0.600 nan 8.150 nan 0.000 0.445 108 Q N -2.077 117.583 119.800 -0.232 0.000 2.079 108 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 108 Q C 1.920 177.901 176.000 -0.031 0.000 0.974 108 Q CA 1.692 57.353 55.803 -0.237 0.000 0.840 108 Q CB -0.324 28.185 28.738 -0.381 0.000 0.898 108 Q HN 0.756 nan 8.270 nan 0.000 0.430 109 Y N 0.760 121.004 120.300 -0.094 0.000 2.207 109 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 109 Y C 1.506 177.383 175.900 -0.038 0.000 1.156 109 Y CA 1.531 59.599 58.100 -0.054 0.000 1.182 109 Y CB 0.043 38.471 38.460 -0.053 0.000 0.979 109 Y HN 0.127 nan 8.280 nan 0.000 0.521 110 L N 0.507 121.797 121.223 0.111 0.000 2.610 110 L HA -0.053 4.287 4.340 0.000 0.000 0.232 110 L C 0.638 177.496 176.870 -0.019 0.000 1.149 110 L CA 0.805 55.668 54.840 0.039 0.000 0.872 110 L CB -0.377 41.719 42.059 0.061 0.000 0.992 110 L HN 0.209 nan 8.230 nan 0.000 0.447 111 K N -0.909 119.477 120.400 -0.024 0.000 3.338 111 K HA -0.149 4.171 4.320 0.000 0.000 0.292 111 K C 0.441 177.070 176.600 0.049 0.000 1.268 111 K CA 0.386 56.670 56.287 -0.005 0.000 0.853 111 K CB -1.833 30.643 32.500 -0.040 0.000 1.342 111 K HN 0.253 nan 8.250 nan 0.000 0.501 112 S N 0.488 116.245 115.700 0.094 0.000 2.572 112 S HA 0.163 4.633 4.470 0.000 0.000 0.279 112 S C 1.118 175.853 174.600 0.226 0.000 1.341 112 S CA -0.473 57.820 58.200 0.155 0.000 1.043 112 S CB 0.563 63.891 63.200 0.212 0.000 0.887 112 S HN 0.267 nan 8.310 nan 0.000 0.516 113 N N 1.983 120.770 118.700 0.145 0.000 2.463 113 N HA 0.237 4.977 4.740 0.000 0.000 0.181 113 N C 0.614 176.126 175.510 0.003 0.000 1.078 113 N CA 0.782 53.886 53.050 0.089 0.000 0.902 113 N CB 0.252 38.765 38.487 0.042 0.000 0.970 113 N HN 0.769 nan 8.380 nan 0.000 0.451 114 G N -1.650 107.152 108.800 0.003 0.000 2.337 114 G HA2 0.233 4.193 3.960 0.000 0.000 0.298 114 G HA3 0.233 4.193 3.960 0.000 0.000 0.298 114 G C -1.643 173.248 174.900 -0.015 0.000 1.335 114 G CA -0.742 44.245 45.100 -0.187 0.000 0.875 114 G HN -0.050 nan 8.290 nan 0.000 0.579 115 T N -0.287 114.228 114.554 -0.065 0.000 2.861 115 T HA 0.650 5.000 4.350 0.000 0.000 0.287 115 T C -0.732 173.871 174.700 -0.161 0.000 1.003 115 T CA -0.485 61.546 62.100 -0.115 0.000 0.977 115 T CB 1.975 70.702 68.868 -0.236 0.000 0.996 115 T HN 0.839 nan 8.240 nan 0.000 0.448 116 V N 3.319 123.085 119.914 -0.247 0.000 2.407 116 V HA 0.484 4.604 4.120 0.000 0.000 0.291 116 V C -0.494 175.319 176.094 -0.468 0.000 1.018 116 V CA -0.740 61.340 62.300 -0.366 0.000 0.842 116 V CB 1.750 33.308 31.823 -0.441 0.000 0.996 116 V HN 0.743 nan 8.190 nan 0.000 0.426 117 V N 5.402 125.000 119.914 -0.527 0.000 2.357 117 V HA 0.412 4.532 4.120 0.000 0.000 0.284 117 V C -0.276 175.438 176.094 -0.633 0.000 1.018 117 V CA -0.393 61.621 62.300 -0.476 0.000 0.841 117 V CB 1.263 32.856 31.823 -0.384 0.000 0.991 117 V HN 0.740 nan 8.190 nan 0.000 0.437 118 F N 4.573 124.253 119.950 -0.450 0.000 2.659 118 F HA 0.607 5.134 4.527 0.000 0.000 0.360 118 F C 1.203 176.861 175.800 -0.235 0.000 1.218 118 F CA 0.587 58.211 58.000 -0.626 0.000 1.317 118 F CB 0.186 38.949 39.000 -0.394 0.000 1.697 118 F HN 0.735 nan 8.300 nan 0.000 0.637 119 G N 0.693 109.455 108.800 -0.063 0.000 2.360 119 G HA2 0.353 4.313 3.960 0.000 0.000 0.276 119 G HA3 0.353 4.313 3.960 0.000 0.000 0.276 119 G C -1.359 173.561 174.900 0.032 0.000 1.256 119 G CA -1.261 43.891 45.100 0.085 0.000 0.890 119 G HN 0.144 nan 8.290 nan 0.000 0.486 120 R N -0.295 120.211 120.500 0.008 0.000 2.604 120 R HA 0.727 5.067 4.340 0.000 0.000 0.287 120 R C -0.001 176.315 176.300 0.028 0.000 0.970 120 R CA -0.641 55.475 56.100 0.026 0.000 0.946 120 R CB 1.892 32.215 30.300 0.038 0.000 1.127 120 R HN 0.715 nan 8.270 nan 0.000 0.473 121 I N -1.513 119.091 120.570 0.058 0.000 2.693 121 I HA 0.642 4.812 4.170 0.000 0.000 0.303 121 I C -0.386 175.820 176.117 0.149 0.000 1.025 121 I CA -1.293 60.087 61.300 0.134 0.000 1.086 121 I CB 2.072 40.137 38.000 0.109 0.000 1.268 121 I HN 0.649 nan 8.210 nan 0.000 0.440 122 R N 1.598 122.220 120.500 0.204 0.000 2.919 122 R HA 0.535 4.875 4.340 0.000 0.000 0.260 122 R C -1.182 175.247 176.300 0.215 0.000 1.067 122 R CA -0.509 55.691 56.100 0.167 0.000 1.003 122 R CB 1.034 31.393 30.300 0.098 0.000 1.192 122 R HN 0.726 nan 8.270 nan 0.000 0.488 123 D N 0.135 120.593 120.400 0.098 0.000 2.737 123 D HA -0.116 4.524 4.640 0.000 0.000 0.243 123 D C 1.002 177.324 176.300 0.037 0.000 1.109 123 D CA 0.655 54.653 54.000 -0.005 0.000 0.702 123 D CB -1.405 39.309 40.800 -0.143 0.000 1.068 123 D HN 0.390 nan 8.370 nan 0.000 0.432 124 V N 0.285 120.286 119.914 0.146 0.000 2.282 124 V HA -0.294 3.826 4.120 0.000 0.000 0.249 124 V C 2.131 178.301 176.094 0.126 0.000 1.057 124 V CA 2.262 64.686 62.300 0.206 0.000 1.032 124 V CB -0.097 31.794 31.823 0.115 0.000 0.645 124 V HN 0.275 nan 8.190 nan 0.000 0.447 125 D N -0.831 119.595 120.400 0.043 0.000 2.219 125 D HA -0.143 4.497 4.640 0.000 0.000 0.205 125 D C 2.154 178.444 176.300 -0.016 0.000 0.970 125 D CA 1.153 55.164 54.000 0.018 0.000 0.851 125 D CB -0.073 40.730 40.800 0.005 0.000 0.943 125 D HN 0.542 nan 8.370 nan 0.000 0.488 126 E N 0.218 120.363 120.200 -0.093 0.000 2.046 126 E HA -0.157 4.193 4.350 0.000 0.000 0.190 126 E C 1.755 178.265 176.600 -0.149 0.000 0.982 126 E CA 1.236 57.541 56.400 -0.158 0.000 0.800 126 E CB -0.148 29.400 29.700 -0.253 0.000 0.756 126 E HN 0.440 nan 8.360 nan 0.000 0.449 127 H N -0.354 118.745 119.070 0.049 0.000 2.319 127 H HA -0.033 4.523 4.556 0.000 0.000 0.299 127 H C 2.223 177.594 175.328 0.072 0.000 1.092 127 H CA 1.947 58.049 56.048 0.090 0.000 1.302 127 H CB -0.046 29.783 29.762 0.112 0.000 1.373 127 H HN 0.055 nan 8.280 nan 0.000 0.497 128 R N -0.194 120.396 120.500 0.150 0.000 2.081 128 R HA -0.089 4.251 4.340 0.000 0.000 0.235 128 R C 2.313 178.648 176.300 0.058 0.000 1.131 128 R CA 1.768 57.919 56.100 0.085 0.000 0.960 128 R CB -0.370 29.964 30.300 0.056 0.000 0.856 128 R HN 0.281 nan 8.270 nan 0.000 0.436 129 T N 1.698 116.274 114.554 0.037 0.000 2.720 129 T HA -0.089 4.261 4.350 0.000 0.000 0.268 129 T C 1.774 176.496 174.700 0.036 0.000 1.037 129 T CA 1.059 63.173 62.100 0.024 0.000 1.144 129 T CB -0.125 68.745 68.868 0.003 0.000 0.864 129 T HN 0.141 nan 8.240 nan 0.000 0.444 130 L N 0.878 122.132 121.223 0.051 0.000 2.362 130 L HA 0.000 4.340 4.340 0.000 0.000 0.219 130 L C 0.641 177.577 176.870 0.109 0.000 1.134 130 L CA 0.293 55.177 54.840 0.074 0.000 0.807 130 L CB -0.594 41.517 42.059 0.088 0.000 0.927 130 L HN 0.290 nan 8.230 nan 0.000 0.447 131 N N -0.547 118.217 118.700 0.106 0.000 2.725 131 N HA -0.247 4.493 4.740 0.000 0.000 0.249 131 N C -0.081 175.517 175.510 0.147 0.000 1.103 131 N CA 0.798 53.906 53.050 0.097 0.000 0.707 131 N CB -1.796 36.731 38.487 0.068 0.000 1.043 131 N HN 0.438 nan 8.380 nan 0.000 0.553 132 H N 0.710 119.833 119.070 0.089 0.000 2.594 132 H HA 0.400 4.956 4.556 0.000 0.000 0.304 132 H C -2.346 173.043 175.328 0.101 0.000 1.068 132 H CA -1.707 54.407 56.048 0.111 0.000 1.308 132 H CB 0.943 30.802 29.762 0.163 0.000 1.409 132 H HN -0.027 nan 8.280 nan 0.000 0.460 133 P HA 0.071 nan 4.420 nan 0.000 0.271 133 P C -1.049 176.125 177.300 -0.211 0.000 1.226 133 P CA -0.079 62.893 63.100 -0.214 0.000 0.765 133 P CB 0.877 32.505 31.700 -0.119 0.000 0.835 134 V N 4.916 124.715 119.914 -0.192 0.000 2.569 134 V HA 0.407 4.527 4.120 0.000 0.000 0.301 134 V C -0.538 175.388 176.094 -0.280 0.000 1.044 134 V CA -0.375 61.821 62.300 -0.173 0.000 0.874 134 V CB 1.221 32.912 31.823 -0.220 0.000 1.002 134 V HN 0.347 nan 8.190 nan 0.000 0.424 135 F N 2.808 122.612 119.950 -0.243 0.000 2.450 135 F HA 0.898 5.425 4.527 0.000 0.000 0.332 135 F C 0.514 176.114 175.800 -0.333 0.000 1.093 135 F CA -0.276 57.575 58.000 -0.249 0.000 1.003 135 F CB 2.130 40.965 39.000 -0.275 0.000 1.151 135 F HN 0.668 nan 8.300 nan 0.000 0.474 136 A N 1.644 124.392 122.820 -0.121 0.000 2.599 136 A HA 0.506 4.826 4.320 0.000 0.000 0.290 136 A C -0.894 176.649 177.584 -0.068 0.000 1.101 136 A CA -0.625 51.291 52.037 -0.202 0.000 0.674 136 A CB 0.439 19.357 19.000 -0.136 0.000 1.277 136 A HN 0.611 nan 8.150 nan 0.000 0.419 137 Y N 0.485 120.744 120.300 -0.069 0.000 2.242 137 Y HA 0.298 4.848 4.550 0.000 0.000 0.291 137 Y C 1.761 177.695 175.900 0.057 0.000 1.137 137 Y CA 1.352 59.471 58.100 0.031 0.000 1.181 137 Y CB -0.194 38.320 38.460 0.090 0.000 0.989 137 Y HN 1.085 nan 8.280 nan 0.000 0.527 138 G N -1.651 107.255 108.800 0.178 0.000 2.500 138 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 138 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 138 G C -1.631 173.315 174.900 0.077 0.000 1.242 138 G CA -0.125 45.047 45.100 0.120 0.000 0.859 138 G HN 0.165 nan 8.290 nan 0.000 0.481 139 V N -2.507 117.451 119.914 0.073 0.000 3.074 139 V HA 1.072 5.192 4.120 0.000 0.000 0.314 139 V C 0.263 176.393 176.094 0.060 0.000 1.117 139 V CA 0.078 62.419 62.300 0.067 0.000 1.014 139 V CB 1.418 33.283 31.823 0.070 0.000 1.057 139 V HN 2.061 nan 8.190 nan 0.000 0.438 140 G N 0.151 108.989 108.800 0.062 0.000 2.727 140 G HA2 0.584 4.544 3.960 0.000 0.000 0.289 140 G HA3 0.584 4.544 3.960 0.000 0.000 0.289 140 G C 0.091 175.023 174.900 0.054 0.000 1.418 140 G CA 0.070 45.201 45.100 0.053 0.000 0.818 140 G HN 1.639 nan 8.290 nan 0.000 0.486 141 S N -2.502 113.224 115.700 0.044 0.000 2.526 141 S HA 0.223 4.693 4.470 0.000 0.000 0.220 141 S C 0.610 175.233 174.600 0.038 0.000 1.017 141 S CA 0.133 58.357 58.200 0.040 0.000 0.930 141 S CB -0.085 63.134 63.200 0.031 0.000 0.856 141 S HN 0.858 nan 8.310 nan 0.000 0.497 142 C N 2.560 121.885 119.300 0.040 0.000 2.411 142 C HA 0.863 5.323 4.460 0.000 0.000 0.330 142 C C 0.782 175.801 174.990 0.048 0.000 1.224 142 C CA -0.579 58.462 59.018 0.039 0.000 1.770 142 C CB 0.420 28.180 27.740 0.035 0.000 2.297 142 C HN 0.704 nan 8.230 nan 0.000 0.507 143 A N 6.285 129.135 122.820 0.050 0.000 2.406 143 A HA 0.469 4.789 4.320 0.000 0.000 0.243 143 A C -1.402 176.226 177.584 0.074 0.000 1.082 143 A CA -0.554 51.522 52.037 0.065 0.000 0.786 143 A CB 0.009 19.044 19.000 0.059 0.000 1.029 143 A HN 0.810 nan 8.150 nan 0.000 0.495 144 P HA -0.022 nan 4.420 nan 0.000 0.245 144 P C 0.726 178.094 177.300 0.113 0.000 1.206 144 P CA 0.619 63.786 63.100 0.112 0.000 0.781 144 P CB 0.012 31.812 31.700 0.166 0.000 0.994 145 K N 0.153 120.612 120.400 0.098 0.000 2.280 145 K HA 0.017 4.337 4.320 0.000 0.000 0.202 145 K C 1.844 178.486 176.600 0.070 0.000 1.047 145 K CA 1.266 57.605 56.287 0.087 0.000 0.942 145 K CB -0.805 31.737 32.500 0.070 0.000 0.739 145 K HN -0.065 nan 8.250 nan 0.000 0.457 146 A N 1.275 124.132 122.820 0.062 0.000 2.167 146 A HA 0.055 4.375 4.320 0.000 0.000 0.214 146 A C 1.997 179.616 177.584 0.057 0.000 1.151 146 A CA 1.008 53.076 52.037 0.052 0.000 0.735 146 A CB -0.159 18.867 19.000 0.043 0.000 0.802 146 A HN 0.311 nan 8.150 nan 0.000 0.467 147 V N -4.019 115.937 119.914 0.071 0.000 3.165 147 V HA 0.407 4.527 4.120 0.000 0.000 0.231 147 V C 0.503 176.654 176.094 0.095 0.000 1.365 147 V CA 0.511 62.855 62.300 0.073 0.000 1.286 147 V CB -0.210 31.650 31.823 0.061 0.000 1.081 147 V HN 0.591 nan 8.190 nan 0.000 0.477 148 V N 0.016 120.006 119.914 0.128 0.000 3.078 148 V HA 0.827 4.947 4.120 0.000 0.000 0.311 148 V C -1.104 175.133 176.094 0.239 0.000 1.138 148 V CA -0.631 61.781 62.300 0.186 0.000 1.007 148 V CB 1.895 33.855 31.823 0.229 0.000 1.045 148 V HN 0.876 nan 8.190 nan 0.000 0.432 149 K N 2.072 122.594 120.400 0.204 0.000 2.477 149 K HA 0.910 5.230 4.320 0.000 0.000 0.255 149 K C -0.555 175.877 176.600 -0.279 0.000 0.952 149 K CA -0.458 55.864 56.287 0.058 0.000 0.826 149 K CB 2.443 34.952 32.500 0.016 0.000 1.331 149 K HN 1.393 nan 8.250 nan 0.000 0.437 150 A N 1.367 123.769 122.820 -0.697 0.000 2.454 150 A HA 0.322 4.642 4.320 0.000 0.000 0.260 150 A C 0.732 178.100 177.584 -0.361 0.000 1.106 150 A CA -0.240 51.230 52.037 -0.946 0.000 0.780 150 A CB -0.067 18.483 19.000 -0.750 0.000 1.044 150 A HN 0.881 nan 8.150 nan 0.000 0.498 151 V N 0.540 120.291 119.914 -0.271 0.000 3.556 151 V HA 0.613 4.733 4.120 0.000 0.000 0.287 151 V C 0.622 176.658 176.094 -0.097 0.000 1.422 151 V CA 0.509 62.733 62.300 -0.125 0.000 1.038 151 V CB -0.222 31.559 31.823 -0.069 0.000 0.850 151 V HN 1.316 nan 8.190 nan 0.000 0.437 152 G N 0.570 109.294 108.800 -0.128 0.000 2.759 152 G HA2 0.584 4.544 3.960 0.000 0.000 0.297 152 G HA3 0.584 4.544 3.960 0.000 0.000 0.297 152 G C -0.771 174.052 174.900 -0.128 0.000 1.434 152 G CA 0.167 45.210 45.100 -0.096 0.000 0.980 152 G HN 0.494 nan 8.290 nan 0.000 0.531 153 T N -0.757 113.737 114.554 -0.101 0.000 2.887 153 T HA 0.533 4.883 4.350 0.000 0.000 0.288 153 T C 0.277 174.903 174.700 -0.123 0.000 1.021 153 T CA -0.704 61.293 62.100 -0.171 0.000 1.000 153 T CB 1.670 70.464 68.868 -0.122 0.000 1.034 153 T HN 0.668 nan 8.240 nan 0.000 0.467 154 N N -0.184 118.406 118.700 -0.184 0.000 2.725 154 N HA -0.128 4.612 4.740 0.000 0.000 0.251 154 N C -0.020 175.451 175.510 -0.066 0.000 1.031 154 N CA 1.054 54.054 53.050 -0.083 0.000 0.720 154 N CB -1.744 36.754 38.487 0.018 0.000 0.930 154 N HN 1.034 nan 8.380 nan 0.000 0.543 155 V N -2.930 116.929 119.914 -0.092 0.000 3.019 155 V HA 0.509 4.629 4.120 0.000 0.000 0.317 155 V C 0.742 176.790 176.094 -0.077 0.000 1.094 155 V CA -1.077 61.181 62.300 -0.071 0.000 1.000 155 V CB 2.102 33.885 31.823 -0.067 0.000 1.060 155 V HN 0.230 nan 8.190 nan 0.000 0.443 156 Q N 0.991 120.753 119.800 -0.063 0.000 2.337 156 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 156 Q C -1.282 174.671 176.000 -0.078 0.000 1.002 156 Q CA -0.131 55.632 55.803 -0.067 0.000 0.888 156 Q CB 0.713 29.421 28.738 -0.050 0.000 1.222 156 Q HN 0.757 nan 8.270 nan 0.000 0.400 157 L N 4.240 125.402 121.223 -0.100 0.000 2.322 157 L HA 0.485 4.825 4.340 0.000 0.000 0.281 157 L C -0.441 176.357 176.870 -0.120 0.000 1.014 157 L CA -0.673 54.093 54.840 -0.123 0.000 0.815 157 L CB 1.658 43.610 42.059 -0.179 0.000 1.247 157 L HN 0.553 nan 8.230 nan 0.000 0.421 158 K N 4.380 124.717 120.400 -0.105 0.000 2.265 158 K HA 0.553 4.873 4.320 0.000 0.000 0.267 158 K C -1.034 175.489 176.600 -0.129 0.000 0.994 158 K CA -0.636 55.599 56.287 -0.086 0.000 0.860 158 K CB 1.923 34.391 32.500 -0.052 0.000 1.099 158 K HN 0.340 nan 8.250 nan 0.000 0.448 159 I N 4.581 125.073 120.570 -0.130 0.000 2.354 159 I HA 0.151 4.321 4.170 0.000 0.000 0.286 159 I C -0.416 175.641 176.117 -0.099 0.000 1.007 159 I CA -1.041 60.148 61.300 -0.185 0.000 1.167 159 I CB 0.937 38.756 38.000 -0.302 0.000 1.320 159 I HN 0.478 nan 8.210 nan 0.000 0.458 160 L N 8.351 129.535 121.223 -0.066 0.000 2.385 160 L HA 0.313 4.653 4.340 0.000 0.000 0.281 160 L C 0.780 177.617 176.870 -0.056 0.000 1.106 160 L CA 0.490 55.295 54.840 -0.057 0.000 0.856 160 L CB 0.373 42.410 42.059 -0.037 0.000 1.186 160 L HN 0.811 nan 8.230 nan 0.000 0.453 161 T N 0.460 114.957 114.554 -0.095 0.000 2.936 161 T HA 0.363 4.713 4.350 0.000 0.000 0.282 161 T C 1.154 175.793 174.700 -0.101 0.000 1.003 161 T CA -0.113 61.920 62.100 -0.110 0.000 1.005 161 T CB 1.174 69.939 68.868 -0.172 0.000 1.097 161 T HN 0.650 nan 8.240 nan 0.000 0.532 162 S N -0.403 115.243 115.700 -0.091 0.000 2.555 162 S HA -0.068 4.402 4.470 0.000 0.000 0.230 162 S C 1.118 175.692 174.600 -0.043 0.000 0.978 162 S CA 0.643 58.815 58.200 -0.046 0.000 0.934 162 S CB -0.730 62.506 63.200 0.061 0.000 0.766 162 S HN 0.897 nan 8.310 nan 0.000 0.533 163 D N 0.291 120.663 120.400 -0.046 0.000 2.328 163 D HA 0.269 4.909 4.640 0.000 0.000 0.226 163 D C 1.428 177.700 176.300 -0.048 0.000 1.066 163 D CA 0.557 54.538 54.000 -0.032 0.000 0.861 163 D CB -0.558 40.228 40.800 -0.024 0.000 0.912 163 D HN 0.494 nan 8.370 nan 0.000 0.521 164 G N -0.773 107.981 108.800 -0.077 0.000 2.241 164 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 164 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 164 G C 0.176 175.036 174.900 -0.067 0.000 0.998 164 G CA 0.156 45.211 45.100 -0.075 0.000 0.621 164 G HN 0.393 nan 8.290 nan 0.000 0.519 165 V N 2.084 121.954 119.914 -0.073 0.000 2.546 165 V HA 0.551 4.671 4.120 0.000 0.000 0.284 165 V C 0.782 176.819 176.094 -0.095 0.000 1.050 165 V CA 0.232 62.487 62.300 -0.075 0.000 0.981 165 V CB 1.543 33.319 31.823 -0.080 0.000 0.990 165 V HN 0.270 nan 8.190 nan 0.000 0.474 166 T N 5.701 120.209 114.554 -0.078 0.000 2.743 166 T HA 0.342 4.692 4.350 0.000 0.000 0.293 166 T C -0.182 174.466 174.700 -0.087 0.000 0.945 166 T CA -0.419 61.634 62.100 -0.078 0.000 1.030 166 T CB 0.565 69.401 68.868 -0.052 0.000 0.912 166 T HN 0.609 nan 8.240 nan 0.000 0.483 167 Q N 2.056 121.790 119.800 -0.109 0.000 2.297 167 Q HA 0.579 4.919 4.340 0.000 0.000 0.268 167 Q C 0.045 176.090 176.000 0.074 0.000 1.045 167 Q CA -0.770 54.981 55.803 -0.086 0.000 0.861 167 Q CB 1.958 30.476 28.738 -0.367 0.000 1.344 167 Q HN 0.794 nan 8.270 nan 0.000 0.452 168 T N -1.642 112.984 114.554 0.121 0.000 2.912 168 T HA 0.851 5.201 4.350 0.000 0.000 0.288 168 T C 0.236 174.983 174.700 0.078 0.000 1.030 168 T CA -0.578 61.565 62.100 0.072 0.000 1.020 168 T CB 1.033 69.905 68.868 0.007 0.000 1.056 168 T HN 0.445 nan 8.240 nan 0.000 0.480 172 G N 1.027 109.795 108.800 -0.054 0.000 2.225 172 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 172 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 172 G C 0.004 174.775 174.900 -0.215 0.000 0.988 172 G CA 0.264 45.301 45.100 -0.105 0.000 0.625 172 G HN 0.736 nan 8.290 nan 0.000 0.527 173 D N 0.100 120.397 120.400 -0.173 0.000 2.478 173 D HA 0.275 4.915 4.640 0.000 0.000 0.234 173 D C 0.586 176.796 176.300 -0.150 0.000 1.154 173 D CA 0.370 54.253 54.000 -0.195 0.000 0.874 173 D CB 0.137 40.868 40.800 -0.115 0.000 1.198 173 D HN 0.398 nan 8.370 nan 0.000 0.455 174 Y N 1.106 121.392 120.300 -0.022 0.000 2.335 174 Y HA 0.214 4.764 4.550 0.000 0.000 0.331 174 Y C 0.513 176.392 175.900 -0.035 0.000 1.094 174 Y CA -0.786 57.303 58.100 -0.019 0.000 1.253 174 Y CB 0.827 39.288 38.460 0.002 0.000 1.203 174 Y HN 0.021 nan 8.280 nan 0.000 0.508 175 I N 3.249 123.890 120.570 0.118 0.000 2.433 175 I HA 0.567 4.737 4.170 0.000 0.000 0.292 175 I C -0.193 175.910 176.117 -0.023 0.000 1.001 175 I CA -0.837 60.459 61.300 -0.006 0.000 1.119 175 I CB 1.233 39.183 38.000 -0.082 0.000 1.289 175 I HN 0.616 nan 8.210 nan 0.000 0.438 176 A N 4.129 126.919 122.820 -0.050 0.000 2.386 176 A HA 0.941 5.261 4.320 0.000 0.000 0.311 176 A C -0.251 177.237 177.584 -0.160 0.000 1.068 176 A CA -0.508 51.491 52.037 -0.063 0.000 0.743 176 A CB 1.923 20.929 19.000 0.010 0.000 1.258 176 A HN 0.859 nan 8.150 nan 0.000 0.429 177 G N 1.016 109.692 108.800 -0.207 0.000 2.682 177 G HA2 0.674 4.634 3.960 0.000 0.000 0.300 177 G HA3 0.674 4.634 3.960 0.000 0.000 0.300 177 G C -1.398 173.493 174.900 -0.016 0.000 1.391 177 G CA -0.102 44.748 45.100 -0.417 0.000 0.990 177 G HN 1.045 nan 8.290 nan 0.000 0.501 178 D N -0.689 119.795 120.400 0.139 0.000 2.946 178 D HA 0.188 4.828 4.640 0.000 0.000 0.337 178 D C 0.402 176.893 176.300 0.319 0.000 1.332 178 D CA -0.739 53.420 54.000 0.266 0.000 0.935 178 D CB 0.089 40.973 40.800 0.140 0.000 1.440 178 D HN 0.123 nan 8.370 nan 0.000 0.540 179 N N -0.503 118.314 118.700 0.195 0.000 2.520 179 N HA -0.040 4.700 4.740 0.000 0.000 0.185 179 N C 0.521 176.129 175.510 0.163 0.000 1.068 179 N CA 0.444 53.590 53.050 0.160 0.000 0.911 179 N CB -0.371 38.170 38.487 0.091 0.000 0.961 179 N HN 0.355 nan 8.380 nan 0.000 0.446 180 N N 0.201 118.998 118.700 0.160 0.000 2.412 180 N HA 0.068 4.808 4.740 0.000 0.000 0.184 180 N C 1.255 176.930 175.510 0.275 0.000 1.101 180 N CA 0.667 53.806 53.050 0.150 0.000 0.881 180 N CB 1.038 39.567 38.487 0.070 0.000 0.969 180 N HN 0.220 nan 8.380 nan 0.000 0.459 181 G N 0.883 109.861 108.800 0.297 0.000 2.341 181 G HA2 -0.107 3.853 3.960 0.000 0.000 0.196 181 G HA3 -0.107 3.853 3.960 0.000 0.000 0.196 181 G C -1.535 173.382 174.900 0.028 0.000 1.231 181 G CA -0.754 44.507 45.100 0.268 0.000 1.155 181 G HN 0.005 nan 8.290 nan 0.000 0.529 182 I N 1.595 122.127 120.570 -0.063 0.000 2.465 182 I HA 0.614 4.784 4.170 0.000 0.000 0.291 182 I C 0.535 176.689 176.117 0.062 0.000 1.014 182 I CA -0.774 60.410 61.300 -0.194 0.000 1.093 182 I CB 0.979 38.759 38.000 -0.367 0.000 1.267 182 I HN 1.080 nan 8.210 nan 0.000 0.431 183 V N 4.572 124.541 119.914 0.092 0.000 2.769 183 V HA 0.713 4.833 4.120 0.000 0.000 0.312 183 V C -0.390 175.782 176.094 0.130 0.000 1.061 183 V CA -0.868 61.559 62.300 0.211 0.000 0.931 183 V CB 2.698 34.647 31.823 0.210 0.000 1.010 183 V HN 0.837 nan 8.190 nan 0.000 0.433 184 R N 3.444 124.067 120.500 0.205 0.000 2.480 184 R HA 0.621 4.961 4.340 0.000 0.000 0.306 184 R C -1.509 174.873 176.300 0.136 0.000 0.958 184 R CA -0.786 55.380 56.100 0.110 0.000 0.861 184 R CB 1.670 31.991 30.300 0.036 0.000 1.171 184 R HN 0.940 nan 8.270 nan 0.000 0.445 185 I N 6.825 127.466 120.570 0.119 0.000 2.304 185 I HA 0.274 4.444 4.170 0.000 0.000 0.291 185 I C -1.910 174.218 176.117 0.019 0.000 1.018 185 I CA -2.283 59.079 61.300 0.103 0.000 1.260 185 I CB 1.886 40.005 38.000 0.198 0.000 1.390 185 I HN 0.287 nan 8.210 nan 0.000 0.475 186 P HA 0.015 nan 4.420 nan 0.000 0.276 186 P C 0.843 178.069 177.300 -0.124 0.000 1.264 186 P CA -0.134 62.919 63.100 -0.080 0.000 0.769 186 P CB 1.079 32.729 31.700 -0.084 0.000 0.840 187 V N 1.922 121.745 119.914 -0.151 0.000 2.878 187 V HA -0.147 3.973 4.120 0.000 0.000 0.250 187 V C 2.207 178.224 176.094 -0.128 0.000 1.075 187 V CA 1.078 63.273 62.300 -0.175 0.000 1.096 187 V CB -1.272 30.362 31.823 -0.315 0.000 0.724 187 V HN 0.432 nan 8.190 nan 0.000 0.467 188 Q N 1.210 120.943 119.800 -0.113 0.000 2.226 188 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 188 Q C 1.709 177.657 176.000 -0.087 0.000 0.975 188 Q CA 2.104 57.856 55.803 -0.084 0.000 0.866 188 Q CB 0.002 28.698 28.738 -0.070 0.000 0.915 188 Q HN 0.875 nan 8.270 nan 0.000 0.440 189 E N -0.288 119.834 120.200 -0.129 0.000 2.501 189 E HA 0.138 4.488 4.350 0.000 0.000 0.201 189 E C -0.646 175.768 176.600 -0.309 0.000 1.016 189 E CA -0.050 56.250 56.400 -0.167 0.000 0.920 189 E CB 1.183 30.780 29.700 -0.172 0.000 1.023 189 E HN 0.026 nan 8.360 nan 0.000 0.474 190 T N 0.961 115.363 114.554 -0.254 0.000 2.848 190 T HA 0.124 4.474 4.350 0.000 0.000 0.285 190 T C -0.967 173.721 174.700 -0.020 0.000 0.995 190 T CA -0.834 61.086 62.100 -0.299 0.000 0.970 190 T CB 1.745 70.476 68.868 -0.229 0.000 0.976 190 T HN -0.076 nan 8.240 nan 0.000 0.441 191 D N 2.854 123.343 120.400 0.148 0.000 2.393 191 D HA 0.212 4.852 4.640 0.000 0.000 0.232 191 D C 0.993 177.412 176.300 0.197 0.000 1.192 191 D CA -0.495 53.609 54.000 0.175 0.000 0.882 191 D CB 0.304 41.227 40.800 0.204 0.000 1.038 191 D HN 0.456 nan 8.370 nan 0.000 0.499 192 I N 2.243 122.909 120.570 0.159 0.000 2.252 192 I HA -0.229 3.941 4.170 0.000 0.000 0.245 192 I C 2.390 178.612 176.117 0.175 0.000 1.102 192 I CA 0.563 61.976 61.300 0.188 0.000 1.385 192 I CB -0.151 37.978 38.000 0.216 0.000 1.064 192 I HN 0.341 nan 8.210 nan 0.000 0.414 193 S N 0.905 116.691 115.700 0.144 0.000 2.359 193 S HA -0.287 4.183 4.470 0.000 0.000 0.224 193 S C 2.196 176.883 174.600 0.146 0.000 1.035 193 S CA 1.871 60.148 58.200 0.128 0.000 1.018 193 S CB -0.222 63.039 63.200 0.102 0.000 0.876 193 S HN 0.352 nan 8.310 nan 0.000 0.448 194 K N -0.067 120.425 120.400 0.154 0.000 2.057 194 K HA -0.115 4.205 4.320 0.000 0.000 0.207 194 K C 2.202 178.912 176.600 0.183 0.000 1.049 194 K CA 1.530 57.911 56.287 0.157 0.000 0.931 194 K CB -0.369 32.210 32.500 0.132 0.000 0.714 194 K HN 0.391 nan 8.250 nan 0.000 0.440 195 L N 0.957 122.312 121.223 0.220 0.000 2.017 195 L HA -0.151 4.189 4.340 0.000 0.000 0.208 195 L C 2.080 179.085 176.870 0.225 0.000 1.073 195 L CA 1.403 56.387 54.840 0.241 0.000 0.745 195 L CB -0.444 41.794 42.059 0.298 0.000 0.894 195 L HN -0.012 nan 8.230 nan 0.000 0.432 196 V N -0.689 119.361 119.914 0.228 0.000 2.287 196 V HA -0.329 3.791 4.120 0.000 0.000 0.248 196 V C 2.488 178.691 176.094 0.182 0.000 1.053 196 V CA 2.286 64.751 62.300 0.275 0.000 1.027 196 V CB -1.030 30.940 31.823 0.246 0.000 0.646 196 V HN 0.559 nan 8.190 nan 0.000 0.447 197 T N -1.013 113.622 114.554 0.136 0.000 2.684 197 T HA -0.269 4.081 4.350 0.000 0.000 0.267 197 T C 1.723 176.392 174.700 -0.052 0.000 1.036 197 T CA 2.258 64.391 62.100 0.055 0.000 1.148 197 T CB -0.419 68.508 68.868 0.098 0.000 0.863 197 T HN 0.596 nan 8.240 nan 0.000 0.436 198 Y N 1.519 121.780 120.300 -0.064 0.000 2.128 198 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 198 Y C 2.063 177.848 175.900 -0.192 0.000 1.154 198 Y CA 1.209 59.238 58.100 -0.118 0.000 1.149 198 Y CB -0.459 37.981 38.460 -0.034 0.000 0.976 198 Y HN 0.177 nan 8.280 nan 0.000 0.505 199 I N 0.206 120.717 120.570 -0.098 0.000 2.226 199 I HA -0.298 3.872 4.170 0.000 0.000 0.245 199 I C 2.243 178.050 176.117 -0.516 0.000 1.100 199 I CA 1.703 62.781 61.300 -0.370 0.000 1.374 199 I CB -0.474 37.161 38.000 -0.609 0.000 1.057 199 I HN 0.314 nan 8.210 nan 0.000 0.413 200 E N 0.846 120.841 120.200 -0.341 0.000 2.070 200 E HA -0.245 4.105 4.350 0.000 0.000 0.197 200 E C 2.145 178.568 176.600 -0.296 0.000 1.004 200 E CA 1.185 57.462 56.400 -0.205 0.000 0.805 200 E CB -0.013 29.653 29.700 -0.056 0.000 0.744 200 E HN 0.320 nan 8.360 nan 0.000 0.451 201 K N 0.354 120.491 120.400 -0.439 0.000 2.097 201 K HA -0.062 4.258 4.320 0.000 0.000 0.205 201 K C 2.296 178.627 176.600 -0.448 0.000 1.050 201 K CA 0.749 56.732 56.287 -0.507 0.000 0.938 201 K CB -0.596 31.398 32.500 -0.844 0.000 0.718 201 K HN -0.014 nan 8.250 nan 0.000 0.442 202 S N 1.006 116.369 115.700 -0.563 0.000 2.368 202 S HA -0.041 4.429 4.470 0.000 0.000 0.224 202 S C 2.064 176.505 174.600 -0.264 0.000 1.029 202 S CA 0.622 58.559 58.200 -0.439 0.000 0.988 202 S CB -0.156 62.752 63.200 -0.486 0.000 0.838 202 S HN 0.199 nan 8.310 nan 0.000 0.462 203 I N 1.339 121.752 120.570 -0.261 0.000 2.163 203 I HA -0.207 3.963 4.170 0.000 0.000 0.243 203 I C 2.680 178.723 176.117 -0.124 0.000 1.085 203 I CA 1.827 63.025 61.300 -0.169 0.000 1.347 203 I CB -0.414 37.494 38.000 -0.154 0.000 1.044 203 I HN 0.486 nan 8.210 nan 0.000 0.408 204 E N 0.759 120.874 120.200 -0.141 0.000 2.058 204 E HA -0.213 4.137 4.350 0.000 0.000 0.194 204 E C 2.338 178.882 176.600 -0.094 0.000 0.997 204 E CA 1.698 58.035 56.400 -0.105 0.000 0.801 204 E CB 0.097 29.724 29.700 -0.122 0.000 0.746 204 E HN 0.255 nan 8.360 nan 0.000 0.450 205 V N 1.764 121.606 119.914 -0.120 0.000 2.287 205 V HA -0.267 3.853 4.120 0.000 0.000 0.248 205 V C 1.839 177.892 176.094 -0.069 0.000 1.053 205 V CA 2.263 64.508 62.300 -0.091 0.000 1.027 205 V CB -0.486 31.272 31.823 -0.108 0.000 0.646 205 V HN 0.305 nan 8.190 nan 0.000 0.447 206 D N -0.372 119.982 120.400 -0.077 0.000 2.224 206 D HA -0.061 4.579 4.640 0.000 0.000 0.205 206 D C 2.118 178.394 176.300 -0.041 0.000 0.965 206 D CA 0.826 54.794 54.000 -0.055 0.000 0.852 206 D CB -0.161 40.605 40.800 -0.057 0.000 0.947 206 D HN 0.337 nan 8.370 nan 0.000 0.494 207 L N 0.116 121.313 121.223 -0.044 0.000 2.083 207 L HA -0.133 4.207 4.340 0.000 0.000 0.209 207 L C 2.403 179.258 176.870 -0.026 0.000 1.083 207 L CA 0.683 55.505 54.840 -0.030 0.000 0.752 207 L CB -0.282 41.759 42.059 -0.029 0.000 0.899 207 L HN 0.063 nan 8.230 nan 0.000 0.433 208 L N -1.236 119.969 121.223 -0.030 0.000 2.056 208 L HA -0.173 4.167 4.340 0.000 0.000 0.207 208 L C 2.524 179.382 176.870 -0.020 0.000 1.078 208 L CA 0.725 55.551 54.840 -0.024 0.000 0.749 208 L CB -0.568 41.475 42.059 -0.026 0.000 0.901 208 L HN 0.039 nan 8.230 nan 0.000 0.433 209 V N -0.820 119.080 119.914 -0.023 0.000 2.287 209 V HA -0.335 3.785 4.120 0.000 0.000 0.248 209 V C 2.732 178.817 176.094 -0.015 0.000 1.053 209 V CA 2.103 64.392 62.300 -0.018 0.000 1.027 209 V CB -0.610 31.201 31.823 -0.021 0.000 0.646 209 V HN 0.488 nan 8.190 nan 0.000 0.447 210 S N -0.506 115.184 115.700 -0.016 0.000 2.365 210 S HA -0.295 4.175 4.470 0.000 0.000 0.225 210 S C 1.969 176.563 174.600 -0.010 0.000 1.039 210 S CA 2.262 60.455 58.200 -0.012 0.000 1.033 210 S CB -0.308 62.885 63.200 -0.012 0.000 0.887 210 S HN 0.742 nan 8.310 nan 0.000 0.447 211 E N 0.334 120.528 120.200 -0.011 0.000 2.051 211 E HA -0.156 4.194 4.350 0.000 0.000 0.192 211 E C 1.881 178.477 176.600 -0.007 0.000 0.991 211 E CA 1.443 57.838 56.400 -0.008 0.000 0.799 211 E CB -0.235 29.460 29.700 -0.009 0.000 0.748 211 E HN 0.536 nan 8.360 nan 0.000 0.449 212 D N 0.707 121.102 120.400 -0.008 0.000 2.104 212 D HA -0.166 4.474 4.640 0.000 0.000 0.194 212 D C 1.998 178.295 176.300 -0.006 0.000 0.994 212 D CA 0.985 54.980 54.000 -0.007 0.000 0.830 212 D CB -0.256 40.539 40.800 -0.008 0.000 0.959 212 D HN 0.190 nan 8.370 nan 0.000 0.452 213 I N 0.650 121.216 120.570 -0.006 0.000 2.226 213 I HA -0.240 3.930 4.170 0.000 0.000 0.245 213 I C 2.182 178.297 176.117 -0.004 0.000 1.100 213 I CA 1.093 62.390 61.300 -0.005 0.000 1.374 213 I CB -0.127 37.869 38.000 -0.006 0.000 1.057 213 I HN -0.059 nan 8.210 nan 0.000 0.413 214 K N 0.549 120.947 120.400 -0.004 0.000 2.209 214 K HA -0.113 4.207 4.320 0.000 0.000 0.204 214 K C 1.289 177.888 176.600 -0.003 0.000 1.048 214 K CA 0.924 57.209 56.287 -0.003 0.000 0.940 214 K CB -0.167 32.331 32.500 -0.003 0.000 0.729 214 K HN 0.282 nan 8.250 nan 0.000 0.451 215 N N -0.132 118.566 118.700 -0.003 0.000 2.383 215 N HA 0.005 4.745 4.740 0.000 0.000 0.192 215 N C 0.722 176.231 175.510 -0.002 0.000 1.141 215 N CA 0.887 53.935 53.050 -0.003 0.000 0.851 215 N CB 1.073 39.558 38.487 -0.003 0.000 0.976 215 N HN 0.378 nan 8.380 nan 0.000 0.465 216 G N 0.598 109.396 108.800 -0.002 0.000 2.157 216 G HA2 -0.254 3.706 3.960 0.000 0.000 0.239 216 G HA3 -0.254 3.706 3.960 0.000 0.000 0.239 216 G C 0.058 174.957 174.900 -0.002 0.000 0.982 216 G CA -0.349 44.750 45.100 -0.002 0.000 0.650 216 G HN 0.309 nan 8.290 nan 0.000 0.527 217 I N 2.057 122.625 120.570 -0.003 0.000 2.441 217 I HA 0.258 4.428 4.170 0.000 0.000 0.287 217 I C -1.595 174.520 176.117 -0.003 0.000 1.049 217 I CA -2.085 59.214 61.300 -0.003 0.000 1.381 217 I CB 0.960 38.958 38.000 -0.004 0.000 1.409 217 I HN -0.113 nan 8.210 nan 0.000 0.523 218 P HA -0.003 nan 4.420 nan 0.000 0.267 218 P C 0.294 177.592 177.300 -0.003 0.000 1.200 218 P CA -0.020 63.078 63.100 -0.003 0.000 0.772 218 P CB 0.804 32.503 31.700 -0.002 0.000 0.855 219 A N 3.629 126.447 122.820 -0.004 0.000 1.902 219 A HA -0.236 4.084 4.320 0.000 0.000 0.217 219 A C 2.077 179.659 177.584 -0.004 0.000 1.181 219 A CA 1.893 53.928 52.037 -0.004 0.000 0.623 219 A CB -1.046 17.951 19.000 -0.005 0.000 0.818 219 A HN 0.613 nan 8.150 nan 0.000 0.443 220 K N -0.476 119.922 120.400 -0.003 0.000 2.026 220 K HA -0.248 4.072 4.320 0.000 0.000 0.208 220 K C 2.322 178.921 176.600 -0.002 0.000 1.048 220 K CA 1.786 58.072 56.287 -0.002 0.000 0.929 220 K CB -0.272 32.227 32.500 -0.001 0.000 0.713 220 K HN 0.612 nan 8.250 nan 0.000 0.439 221 Q N -0.034 119.764 119.800 -0.002 0.000 2.061 221 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 221 Q C 1.958 177.956 176.000 -0.003 0.000 0.984 221 Q CA 1.795 57.597 55.803 -0.002 0.000 0.846 221 Q CB -0.248 28.488 28.738 -0.002 0.000 0.902 221 Q HN 0.465 nan 8.270 nan 0.000 0.421 222 A N 0.571 123.389 122.820 -0.004 0.000 1.877 222 A HA -0.256 4.064 4.320 0.000 0.000 0.216 222 A C 1.969 179.549 177.584 -0.007 0.000 1.186 222 A CA 1.739 53.773 52.037 -0.006 0.000 0.620 222 A CB -0.651 18.344 19.000 -0.007 0.000 0.822 222 A HN 0.552 nan 8.150 nan 0.000 0.443 223 Q N -0.379 119.417 119.800 -0.006 0.000 2.050 223 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 223 Q C 1.992 177.990 176.000 -0.003 0.000 0.980 223 Q CA 1.769 57.568 55.803 -0.007 0.000 0.840 223 Q CB -0.306 28.429 28.738 -0.005 0.000 0.898 223 Q HN 0.808 nan 8.270 nan 0.000 0.424 224 N N 0.336 119.036 118.700 -0.001 0.000 2.120 224 N HA -0.181 4.559 4.740 0.000 0.000 0.188 224 N C 1.424 176.935 175.510 0.002 0.000 1.024 224 N CA 1.101 54.152 53.050 0.002 0.000 0.852 224 N CB -0.053 38.435 38.487 0.001 0.000 1.003 224 N HN 0.202 nan 8.380 nan 0.000 0.424 225 D N 0.887 121.287 120.400 -0.001 0.000 2.084 225 D HA -0.096 4.544 4.640 0.000 0.000 0.196 225 D C 1.958 178.258 176.300 -0.001 0.000 0.985 225 D CA 1.183 55.182 54.000 -0.000 0.000 0.826 225 D CB 0.230 41.028 40.800 -0.002 0.000 0.978 225 D HN -0.000 nan 8.370 nan 0.000 0.456 226 R N 0.097 120.594 120.500 -0.005 0.000 2.090 226 R HA 0.106 4.446 4.340 0.000 0.000 0.228 226 R C 2.376 178.671 176.300 -0.009 0.000 1.110 226 R CA 0.654 56.748 56.100 -0.010 0.000 0.973 226 R CB -0.542 29.746 30.300 -0.019 0.000 0.869 226 R HN 0.317 nan 8.270 nan 0.000 0.440 227 R N 0.954 121.452 120.500 -0.005 0.000 2.276 227 R HA 0.009 4.349 4.340 0.000 0.000 0.203 227 R C 2.132 178.444 176.300 0.021 0.000 1.017 227 R CA 0.880 56.981 56.100 0.001 0.000 1.010 227 R CB -0.083 30.221 30.300 0.006 0.000 0.900 227 R HN 0.261 nan 8.270 nan 0.000 0.469 228 S N 0.954 116.666 115.700 0.019 0.000 2.387 228 S HA -0.164 4.306 4.470 0.000 0.000 0.230 228 S C 2.222 176.847 174.600 0.041 0.000 1.035 228 S CA 1.454 59.669 58.200 0.025 0.000 1.014 228 S CB -0.838 62.371 63.200 0.016 0.000 0.836 228 S HN 0.293 nan 8.310 nan 0.000 0.466 229 V N 0.128 120.072 119.914 0.050 0.000 2.720 229 V HA 0.039 4.159 4.120 0.000 0.000 0.256 229 V C 2.144 178.341 176.094 0.171 0.000 1.082 229 V CA 1.368 63.723 62.300 0.093 0.000 1.101 229 V CB -1.166 30.723 31.823 0.109 0.000 0.693 229 V HN 0.518 nan 8.190 nan 0.000 0.479 230 L N -0.683 120.626 121.223 0.143 0.000 2.217 230 L HA -0.066 4.274 4.340 0.000 0.000 0.211 230 L C 2.693 179.733 176.870 0.282 0.000 1.107 230 L CA 1.285 56.258 54.840 0.222 0.000 0.783 230 L CB -0.516 41.614 42.059 0.118 0.000 0.919 230 L HN 0.276 nan 8.230 nan 0.000 0.442 231 K N 1.063 121.553 120.400 0.150 0.000 2.074 231 K HA -0.186 4.134 4.320 0.000 0.000 0.209 231 K C 1.770 178.399 176.600 0.047 0.000 1.048 231 K CA 1.279 57.620 56.287 0.090 0.000 0.926 231 K CB -0.272 32.251 32.500 0.038 0.000 0.713 231 K HN 0.305 nan 8.250 nan 0.000 0.444 232 K N -0.467 119.915 120.400 -0.030 0.000 2.505 232 K HA -0.037 4.283 4.320 0.000 0.000 0.192 232 K C 0.370 176.766 176.600 -0.340 0.000 1.025 232 K CA 0.840 57.012 56.287 -0.192 0.000 1.086 232 K CB 0.055 32.392 32.500 -0.272 0.000 0.840 232 K HN 0.226 nan 8.250 nan 0.000 0.514 233 Y N 0.738 121.091 120.300 0.087 0.000 2.467 233 Y HA 0.324 4.874 4.550 0.000 0.000 0.250 233 Y C 1.065 177.043 175.900 0.130 0.000 1.155 233 Y CA 0.061 58.239 58.100 0.130 0.000 1.249 233 Y CB 0.739 39.304 38.460 0.175 0.000 1.146 233 Y HN 0.140 nan 8.280 nan 0.000 0.524 234 I N 0.000 120.658 120.570 0.146 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 nan 61.300 nan 0.000 1.566 234 I CB 0.000 nan 38.000 nan 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494